(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

C29H37N9O3S — CID 135097937

About (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (PubChem CID 135097937) has the molecular formula C29H37N9O3S and a molecular weight of 591.74 g/mol. Its IUPAC name is (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.

Molecular Properties

• Compound Name: (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
• PubChem CID: 135097937
• Molecular Formula: C29H37N9O3S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.27
• IUPAC Name: (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
• SMILES: CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(Cc2cnn3cccnc23)CCCNC1=O
• InChI: InChI=1S/C29H37N9O3S/c1-21-6-7-24-16-25(21)28(39)33-26(8-15-42-2)29(40)31-10-3-11-36(18-22-17-32-38-13-4-9-30-27(22)38)19-23-20-37(35-34-23)12-5-14-41-24/h4,6-7,9,13,16-17,20,26H,3,5,8,10-12,14-15,18-19H2,1-2H3,(H,31,40)(H,33,39)/t26-/m0/s1
• InChIKey: KUJXZGLUOAXAFG-SANMLTNESA-N
• XLogP: 2.47
• TPSA: 131.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?

The IUPAC name of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (CID 135097937) is (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.

What is the SMILES notation for (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?

The canonical SMILES for (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(Cc2cnn3cccnc23)CCCNC1=O.

What is the InChIKey of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?

The InChIKey is KUJXZGLUOAXAFG-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N9O3S/c1-21-6-7-24-16-25(21)28(39)33-26(8-15-42-2)29(40)31-10-3-11-36(18-22-17-32-38-13-4-9-30-27(22)38)19-23-20-37(35-34-23)12-5-14-41-24/h4,6-7,9,13,16-17,20,26H,3,5,8,10-12,14-15,18-19H2,1-2H3,(H,31,40)(H,33,39)/t26-/m0/s1.

What are the key properties of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?

(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione has a molecular weight of 591.74 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is sourced from PubChem (CID 135097937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).